MassBank Record: UF409003

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2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UF409003
RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4090

CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde
CH$NAME: 2-(2-Chloroanilino)benzaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H10ClNO
CH$EXACT_MASS: 231.0451
CH$SMILES: ClC1=CC=CC=C1NC1=CC=CC=C1C=O
CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H
CH$LINK: CAS 71758-44-6
CH$LINK: PUBCHEM CID:53423421
CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26001359
CH$LINK: COMPTOX DTXSID20698322

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.608 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-03di-0090000000-52162c6f8021d4a54bd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  214.042 C13H9ClN+ 1 214.0418 0.99
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  214.042 578325.6 999
//